Gaussian 09 GINC-KIMIK2063 CBGUSER 000264651 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:9,10,7,8,12,13,15,16,6,11,14,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30216.inp" -scrdir="/scratch/" chk=000264651.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 5 5 4 6 11 27 14 7 8 9 17 18 10 19 20 21 22 23 24 25 26 12 13 15 28 16 29 15 16 30 31 1.2239 1.223 1.3754 1.3044 1.4022 1.0234 1.4611 1.513 1.5099 1.5261 1.1135 1.1097 1.5262 1.1116 1.1092 1.0982 1.0956 1.097 1.0969 1.0983 1.0959 1.4217 1.4187 1.3859 1.0868 1.3828 1.0924 1.408 1.412 1.0966 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 3 3 11 1 1 2 3 3 7 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 21 21 22 8 8 8 24 24 25 4 4 12 11 11 15 11 11 16 5 5 15 12 12 14 13 13 14 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 11 27 27 2 14 14 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 13 13 15 28 28 16 29 29 15 16 16 14 30 30 14 31 31 121.4201 118.5909 121.8618 119.5468 124.0847 117.879 118.0362 115.3612 127.5441 117.0929 111.2395 110.5016 109.0947 109.5192 110.6936 105.6477 111.2243 109.9772 110.7334 109.5624 110.6909 104.4398 111.2786 112.2512 110.9226 107.4919 107.2208 107.4374 111.1557 111.3364 112.4944 107.1887 107.5646 106.8253 117.0866 122.7481 120.1653 119.5723 120.75 119.6776 119.7132 119.5977 120.6891 119.7294 119.7394 120.5312 120.0177 120.7302 119.252 120.0002 120.8748 119.1249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 4 4 3 3 27 27 1 1 2 2 3 3 3 8 8 8 3 3 3 7 7 7 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 13 13 4 4 12 12 11 11 28 28 11 11 29 29 5 5 16 16 5 5 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 4 6 6 11 11 11 11 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 11 27 7 8 12 13 12 13 15 16 15 16 9 17 18 9 17 18 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 12 30 12 30 13 31 13 31 -178.9951 0.7554 -179.6595 -0.1672 179.9939 -0.0703 0.2374 -179.8268 0.0147 -179.9915 -179.9875 0.0064 -105.2198 16.6535 132.3859 75.2324 -162.8943 -47.162 -78.9224 159.5189 44.6019 100.5622 -20.9964 -135.9134 59.5455 -60.9753 178.8228 -62.8968 176.5823 56.3804 -178.9886 60.4905 -59.7114 179.381 -61.1893 58.6848 -58.8187 60.611 -179.5149 55.8325 175.2622 -64.8637 179.9138 -0.0912 -0.0237 179.9713 -179.9077 0.094 0.0262 -179.9722 0.006 -179.9972 -179.989 0.0078 -0.0109 179.995 179.9875 -0.0067 -179.9969 0.0062 0.0093 -179.9876 179.9993 -0.0064 -0.0068 179.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 159 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 6916 LenP2D= 22631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00420 0.00583 0.00669 0.00883 0.01143 0.01620 0.01637 0.01662 0.01670 0.01816 0.01876 0.02008 0.02012 0.02089 0.02109 0.02158 0.02174 0.04063 0.04120 0.04856 0.05434 0.05473 0.05492 0.05575 0.05617 0.05651 0.09285 0.09316 0.09686 0.12764 0.12840 0.15397 0.15828 0.15970 0.15999 0.16000 0.16000 0.16000 0.16000 0.16058 0.16083 0.16196 0.19120 0.21704 0.21880 0.22025 0.22112 0.23080 0.24329 0.24801 0.24992 0.24999 0.25021 0.25680 0.26884 0.29227 0.29770 0.30370 0.31405 0.31988 0.32349 0.32551 0.32696 0.33061 0.33529 0.33902 0.33965 0.34036 0.34051 0.34085 0.34116 0.34225 0.34569 0.35125 0.39961 0.41083 0.43305 0.43443 0.43801 0.45137 0.46161 0.49110 0.49296 0.59585 0.68320 0.93868 RFO step: Lambda=-4.03956143D-07. 1 2 3 0.00214337 0.00000188 0.00000000 0.00000118 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.45212 2.45067 2.62703 2.49544 2.63691 1.94106 2.77048 2.86565 2.88190 2.93452 2.08609 2.09644 2.94185 2.08663 2.09874 2.08621 2.08953 2.08750 2.08715 2.08656 2.08810 2.69774 2.69595 2.64694 2.07273 2.64740 2.06274 2.67602 2.67749 2.06538 2.06589 2.07542 2.09811 2.11681 2.06778 2.15508 2.06355 2.06456 2.02808 2.18487 2.06995 1.97103 1.89289 1.90507 1.91231 1.90283 1.87743 1.95704 1.89934 1.94321 1.90176 1.91455 1.84403 1.92929 1.95291 1.92581 1.88623 1.88853 1.87899 1.93081 1.93127 1.95236 1.88458 1.88842 1.87396 2.07441 2.11888 2.08989 2.10074 2.09288 2.08956 2.09160 2.07158 2.12000 2.08216 2.08689 2.11414 2.08049 2.12266 2.08003 2.08951 2.11716 2.07652 -3.12727 -0.01986 3.13500 -0.03264 3.12802 -0.01708 0.01967 -3.12543 -0.00015 3.14140 3.14129 -0.00034 -1.88697 0.23601 2.27667 1.27886 -2.88134 -0.84068 -1.41238 2.76569 0.74014 1.70260 -0.40251 -2.42807 1.07538 -1.02784 -3.11951 -1.03662 -3.13983 1.05168 -3.08701 1.09296 -0.99871 -3.13903 -1.05116 1.03749 -1.03532 1.05255 3.14120 0.97561 3.06348 -1.13106 3.13718 -0.00495 -0.00097 3.14008 -3.13736 0.00437 0.00070 -3.14076 0.00044 -3.14157 -3.14061 0.00057 0.00008 3.14151 3.14154 -0.00023 -3.14128 0.00072 0.00036 -3.14083 3.14101 -0.00041 -0.00062 3.14114 0.00010 0.00009 0.00011 0.00008 0.00000 0.00001 -0.00005 0.00003 0.00007 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00005 0.00004 0.00004 0.00004 0.00005 0.00006 0.00006 0.00003 0.00000 0.00003 0.00005 -0.00001 0.00007 0.00004 0.00003 0.00003 0.00006 0.00005 -0.00001 -0.00003 0.00016 -0.00008 -0.00008 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00005 0.00004 -0.00009 0.00005 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00012 0.00009 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00017 -0.00001 0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00004 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00009 -0.00001 -0.00001 0.00007 0.00002 -0.00004 0.00003 0.00010 -0.00004 -0.00006 -0.00004 0.00006 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00006 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00000 -0.00006 0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00008 0.00017 -0.00009 0.00003 0.00006 -0.00010 0.00002 0.00008 -0.00006 0.00004 0.00041 0.00027 0.00009 -0.00003 -0.00001 -0.00012 -0.00017 -0.00016 0.00017 0.00018 0.00016 0.00010 0.00018 0.00030 0.00024 0.00032 0.00023 0.00019 0.00016 0.00008 0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 0.00002 0.00005 0.00006 0.00006 0.00009 -0.00011 -0.00008 0.00001 0.00004 0.00011 0.00010 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00018 0.00019 0.00028 0.00009 -0.00008 0.00004 -0.00041 0.00006 0.00022 -0.00008 -0.00007 0.00010 0.00008 -0.00012 0.00019 0.00021 0.00020 0.00018 0.00018 0.00019 0.00022 0.00019 0.00005 0.00000 0.00015 0.00010 -0.00003 0.00031 0.00024 0.00009 0.00009 -0.00014 0.00021 0.00003 -0.00023 0.00043 -0.00024 -0.00019 0.00024 -0.00032 0.00007 0.00006 -0.00034 -0.00004 0.00026 0.00017 -0.00012 0.00017 0.00002 0.00012 -0.00011 -0.00007 -0.00015 -0.00001 0.00016 0.00008 -0.00005 -0.00011 -0.00008 0.00015 -0.00013 0.00013 -0.00005 -0.00006 -0.00004 0.00021 -0.00006 -0.00016 0.00003 0.00002 -0.00005 0.00003 0.00005 -0.00008 0.00030 0.00026 -0.00056 0.00033 -0.00016 -0.00016 0.00033 -0.00009 -0.00024 -0.00005 0.00046 0.00157 0.00122 0.00051 0.00012 0.00001 -0.00038 0.00011 0.00019 -0.00021 -0.00013 -0.00056 -0.00044 -0.00079 -0.00023 -0.00010 -0.00045 0.00160 0.00163 0.00173 0.00124 0.00127 0.00137 -0.00077 -0.00081 -0.00087 -0.00056 -0.00059 -0.00065 -0.00066 -0.00070 -0.00075 -0.00009 -0.00014 -0.00020 -0.00004 -0.00009 -0.00015 -0.00033 -0.00038 -0.00043 -0.00017 -0.00009 0.00021 0.00029 0.00016 0.00014 -0.00023 -0.00025 -0.00005 -0.00001 -0.00013 -0.00010 0.00008 0.00007 0.00011 0.00009 -0.00001 -0.00005 -0.00010 -0.00013 0.00000 0.00001 0.00008 0.00009 0.00018 0.00018 0.00024 0.00011 -0.00006 0.00004 -0.00024 0.00005 0.00025 -0.00005 -0.00007 0.00007 0.00006 -0.00009 0.00014 0.00018 0.00018 0.00016 0.00016 0.00018 0.00020 0.00016 0.00007 0.00001 0.00014 0.00011 -0.00003 0.00022 0.00015 0.00008 0.00009 -0.00007 0.00022 -0.00001 -0.00020 0.00053 -0.00028 -0.00025 0.00020 -0.00026 0.00005 0.00005 -0.00034 -0.00003 0.00021 0.00015 -0.00006 0.00013 0.00002 0.00013 -0.00006 -0.00010 -0.00013 0.00001 0.00012 0.00009 -0.00005 -0.00010 -0.00009 0.00009 -0.00010 0.00010 -0.00003 -0.00004 -0.00002 0.00018 -0.00004 -0.00014 0.00004 0.00001 -0.00005 0.00003 0.00005 -0.00008 0.00021 0.00018 -0.00039 0.00023 -0.00013 -0.00010 0.00023 -0.00007 -0.00016 -0.00011 0.00050 0.00199 0.00149 0.00060 0.00009 0.00000 -0.00050 -0.00006 0.00002 -0.00004 0.00005 -0.00040 -0.00034 -0.00061 0.00007 0.00014 -0.00014 0.00183 0.00181 0.00189 0.00132 0.00130 0.00138 -0.00079 -0.00082 -0.00085 -0.00055 -0.00057 -0.00061 -0.00069 -0.00072 -0.00075 -0.00009 -0.00013 -0.00016 -0.00002 -0.00007 -0.00010 -0.00027 -0.00031 -0.00034 -0.00028 -0.00017 0.00022 0.00033 0.00027 0.00024 -0.00024 -0.00027 -0.00005 -0.00001 -0.00016 -0.00012 0.00008 0.00007 0.00012 0.00011 -0.00002 -0.00006 -0.00011 -0.00015 0.00000 0.00001 0.00009 0.00010 2.45230 2.45085 2.62727 2.49555 2.63684 1.94110 2.77024 2.86570 2.88215 2.93446 2.08601 2.09651 2.94191 2.08655 2.09888 2.08640 2.08970 2.08766 2.08731 2.08674 2.08830 2.69790 2.69602 2.64695 2.07287 2.64752 2.06271 2.67625 2.67764 2.06546 2.06598 2.07535 2.09833 2.11680 2.06758 2.15561 2.06327 2.06431 2.02828 2.18461 2.07000 1.97108 1.89256 1.90504 1.91252 1.90299 1.87738 1.95716 1.89935 1.94334 1.90171 1.91445 1.84390 1.92930 1.95303 1.92590 1.88618 1.88843 1.87891 1.93090 1.93116 1.95246 1.88455 1.88838 1.87394 2.07459 2.11884 2.08975 2.10078 2.09289 2.08951 2.09164 2.07163 2.11992 2.08237 2.08707 2.11374 2.08072 2.12253 2.07994 2.08974 2.11709 2.07636 -3.12737 -0.01936 3.13698 -0.03115 3.12862 -0.01698 0.01967 -3.12593 -0.00022 3.14142 3.14126 -0.00029 -1.88738 0.23568 2.27607 1.27893 -2.88120 -0.84081 -1.41054 2.76751 0.74203 1.70392 -0.40121 -2.42669 1.07458 -1.02866 -3.12036 -1.03716 -3.14040 1.05108 -3.08770 1.09225 -0.99946 -3.13912 -1.05129 1.03732 -1.03534 1.05249 3.14110 0.97534 3.06317 -1.13141 3.13690 -0.00512 -0.00075 3.14041 -3.13709 0.00460 0.00046 -3.14103 0.00039 -3.14158 -3.14077 0.00045 0.00017 3.14157 -3.14153 -0.00012 -3.14130 0.00066 0.00025 -3.14098 3.14101 -0.00040 -0.00053 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000035 0.007435 0.002144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.768021e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 5 5 4 6 11 27 14 7 8 9 17 18 10 19 20 21 22 23 24 25 26 12 13 15 28 16 29 15 16 30 31 1.2976 1.2968 1.3902 1.3205 1.3954 1.0272 1.4661 1.5164 1.525 1.5529 1.1039 1.1094 1.5568 1.1042 1.1106 1.104 1.1057 1.1047 1.1045 1.1042 1.105 1.4276 1.4266 1.4007 1.0968 1.4009 1.0916 1.4161 1.4169 1.093 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 3 3 11 1 1 2 3 3 7 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 21 21 22 8 8 8 24 24 25 4 4 12 11 11 15 11 11 16 5 5 15 12 12 14 13 13 14 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 11 27 27 2 14 14 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 13 13 15 28 28 16 29 29 15 16 16 14 30 30 14 31 31 118.9129 120.2128 121.2843 118.4748 123.4768 118.2325 118.2906 116.2006 125.1839 118.5993 112.9317 108.4547 109.1523 109.5673 109.0243 107.5691 112.1301 108.824 111.3379 108.963 109.6954 105.6551 110.5404 111.8933 110.3409 108.0732 108.2046 107.6584 110.627 110.6535 111.8619 107.9786 108.1987 107.3702 118.8549 121.4028 119.742 120.3637 119.9132 119.7231 119.8401 118.6929 121.467 119.2989 119.57 121.131 119.2032 121.6196 119.1772 119.72 121.3042 118.9758 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 4 4 3 3 27 27 1 1 2 2 3 3 3 8 8 8 3 3 3 7 7 7 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 13 13 4 4 12 12 11 11 28 28 11 11 29 29 5 5 16 16 5 5 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 4 6 6 11 11 11 11 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 11 27 7 8 12 13 12 13 15 16 15 16 9 17 18 9 17 18 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 12 30 12 30 13 31 13 -179.1791 -1.1382 179.6221 -1.8701 179.2223 -0.9783 1.1269 -179.0738 -0.0088 179.9888 179.9829 -0.0196 -108.1156 13.5225 130.4438 73.2733 -165.0885 -48.1672 -80.9232 158.4626 42.4068 97.5519 -23.0623 -139.118 61.6145 -58.8907 -178.7346 -59.3938 -179.899 60.2571 -176.8727 62.6222 -57.2218 -179.8532 -60.2268 59.4436 -59.3195 60.3069 179.9773 55.8982 175.5246 -64.805 179.7473 -0.2838 -0.0555 179.9135 -179.7575 0.2502 0.0401 -179.9522 0.0252 -179.9986 -179.9438 0.0324 0.0048 179.9951 -180.0032 -0.0129 -179.982 0.0412 0.0204 -179.9563 179.9669 -0.0236 -0.0356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:9,10,7,8,12,13,15,16,6,11,14,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.161368 0.000000 7.279659 6.944513 0.000000 6.308535 6.332741 1.375450 0.000000 1.223892 1.223046 6.465557 5.654040 0.000000 8.532824 8.248810 1.304410 2.337511 7.753922 0.000000 9.579422 9.005009 2.383555 3.685462 8.682157 1.513007 0.000000 9.221414 9.243590 2.526203 2.941639 8.595500 1.509915 2.578744 0.000000 10.322077 9.711640 3.343845 4.552198 9.420452 2.508204 1.526092 3.230697 0.000000 9.412999 9.574050 3.269915 3.424331 8.866696 2.505505 3.480172 1.526182 4.473336 0.000000 4.945908 4.946457 2.388314 1.402222 4.253096 3.595748 4.761770 4.342953 5.596010 4.734277 0.000000 4.120201 4.723081 3.667450 2.408905 3.752433 4.746080 6.046379 5.177974 6.846342 5.389999 1.421678 0.000000 4.722450 4.121995 2.827934 2.476135 3.752406 4.131374 4.936455 5.219784 5.736803 5.701036 1.418714 2.461897 0.000000 2.303319 2.304499 5.032357 4.193024 1.461145 6.311338 7.293778 7.134456 8.058650 7.431580 2.791952 2.419803 2.420338 0.000000 2.735281 3.574342 4.813185 3.681226 2.481463 5.988074 7.187792 6.535524 7.969424 6.734183 2.426255 1.385913 2.818634 1.407957 0.000000 3.577717 2.740341 4.209625 3.722951 2.485029 5.513527 6.285335 6.565761 7.041847 6.981625 2.422696 2.818617 1.382754 1.411958 2.448629 0.000000 9.246456 8.453819 2.486269 3.854259 8.262716 2.170068 1.113507 3.505177 2.168966 4.243945 4.668149 6.045732 4.532347 6.944932 7.043844 5.802015 0.000000 10.363788 9.832259 3.175400 4.378574 9.490503 2.149182 1.109659 2.749937 2.181083 3.269904 5.524380 6.751249 5.772133 8.095518 7.931922 7.118987 1.771380 0.000000 10.259781 10.217041 3.375245 3.974809 9.608262 2.159240 2.632155 1.111590 2.889611 2.168166 5.363956 6.235074 6.151744 8.149128 7.586239 7.515443 3.716391 2.606871 0.000000 8.847977 9.053681 2.809661 2.806541 8.317504 2.166990 3.407983 1.109157 3.786853 2.180749 4.145948 4.771476 5.189582 6.872961 6.139522 6.465458 4.286114 3.772704 1.755208 0.000000 9.742981 9.092162 3.246290 4.354114 8.832866 2.772641 2.179779 3.643827 1.098207 5.019439 5.227666 6.463556 5.271323 7.518733 7.498068 6.501762 2.538666 3.101035 3.492810 3.939345 0.000000 10.850168 10.418261 3.838888 4.871432 10.028172 2.797287 2.189867 2.975740 1.095590 4.275347 6.048011 7.175886 6.402780 8.631751 8.383340 7.732821 3.099083 2.551877 2.321573 3.428688 1.769085 0.000000 11.138214 10.368541 4.251253 5.532469 10.177425 3.465398 2.174398 4.209817 1.096989 5.326560 6.505638 7.809228 6.488121 8.858014 8.879995 7.747715 2.490808 2.527936 3.760887 4.844978 1.767136 1.767486 0.000000 10.069077 10.403459 4.258911 4.249905 9.619668 3.464345 4.401822 2.177369 5.208101 1.096948 5.542436 6.011150 6.625367 8.198612 7.367135 7.871022 5.254693 4.116522 2.509538 2.507062 5.773971 4.809387 6.053505 0.000000 10.015357 10.013277 3.642431 4.074752 9.395515 2.784335 3.324277 2.180627 4.462171 1.098265 5.329405 6.117269 6.110476 7.976675 7.409577 7.401295 4.001629 2.798317 2.524410 3.100073 5.181791 4.358608 5.141693 1.766785 0.000000 8.530924 8.787103 3.102350 2.920457 8.036436 2.781264 3.959875 2.193210 5.101168 1.095940 4.070150 4.588440 5.106593 6.633723 5.889683 6.297106 4.516707 3.896700 3.100821 2.583152 5.506132 5.059746 5.990088 1.769173 1.761836 0.000000 6.687762 6.998862 2.103627 1.023381 6.192412 2.607136 4.101067 2.636503 4.908919 2.963717 2.104480 2.581679 3.390145 4.755219 3.962849 4.526097 4.492770 4.658028 3.703557 2.261424 4.803125 5.010793 5.949616 3.593082 3.818273 2.427174 0.000000 4.777979 5.679488 4.006172 2.634661 4.623006 4.871937 6.298369 4.977334 7.076157 5.070190 2.186837 1.086793 3.450444 3.404163 2.143216 3.905410 6.473888 6.918115 6.027812 4.435458 6.769963 7.248332 8.099379 5.515965 5.914041 4.257823 2.362539 0.000000 5.692966 4.798971 2.508957 2.726479 4.638693 3.730969 4.234145 5.033125 5.017683 5.620300 2.176499 3.448388 1.092440 3.417328 3.910954 2.155774 3.667644 5.094978 5.853133 5.180585 4.573694 5.808002 5.655045 6.625679 5.881807 5.179870 3.742555 4.350839 0.000000 2.421077 3.900705 5.788985 4.569498 2.686605 6.905019 8.172427 7.302598 8.940893 7.414270 3.429311 2.162564 3.914980 2.166559 1.096650 3.435621 8.085140 8.886920 8.358172 6.817795 8.471356 9.287529 9.882862 7.937132 8.146161 6.528526 4.672976 2.484390 5.007380 0.000000 3.903187 2.425645 4.890165 4.630993 2.688537 6.169961 6.733559 7.353164 7.441535 7.810952 3.426283 3.914900 2.161239 2.168763 3.434067 1.096645 6.100234 7.576295 8.247299 7.333555 6.866776 8.232867 8.027855 8.752926 8.135621 7.171546 5.505392 5.001661 2.503072 4.327125 0.000000 1.4078838 0.1879937 0.1708239 -9.97284 -9.95150 -9.94913 -9.92739 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0.83014 0.89827 0.74159 0.95293 1.02522 0.92039 -0.00894 0.18478 0.27553 1.15911 0.83111 0.82280 0.75387 0.95208 0.97731 1.17624 0.14688 0.19666 0.43318 1.15948 0.83053 0.90005 0.55750 1.03231 0.97050 0.98525 0.18399 0.07947 0.26956 1.17439 0.81412 0.76540 0.34920 0.87062 0.89734 0.79012 -0.02118 0.02540 0.18063 1.17426 0.81421 0.72526 0.66010 0.91013 0.88062 0.88775 0.16313 0.13384 0.13232 1.17422 0.81425 0.72256 0.64006 0.92090 0.87765 0.89439 0.24010 0.09236 0.13380 1.17423 0.81436 0.72856 0.66691 0.92391 0.91028 0.88501 0.22297 0.20590 0.15386 1.17421 0.81437 0.72597 0.67653 0.93001 0.89466 0.89654 0.21956 0.18195 0.16225 1.17442 0.81406 0.77461 0.29344 0.83105 0.93605 0.79939 -0.07665 -0.18535 0.13475 1.17429 0.81414 0.74529 0.54093 0.91990 0.90900 0.82255 0.10564 0.13554 0.25082 1.17430 0.81412 0.74889 0.53573 0.93925 0.90413 0.80425 0.06869 0.13702 0.22125 1.17430 0.81404 0.76359 0.34752 0.78741 0.93730 0.88051 -0.03905 -0.18571 0.17742 1.17437 0.81405 0.75551 0.54429 0.94516 0.91336 0.76419 0.10576 0.12859 0.20056 1.17438 0.81402 0.75487 0.55723 0.92959 0.92699 0.76398 0.06812 0.14154 0.21066 0.50750 0.25707 0.51168 0.28539 0.51002 0.25280 0.51226 0.27508 0.51234 0.25048 0.51597 0.27366 0.51372 0.25556 0.51317 0.25343 0.51196 0.25402 0.51502 0.26785 0.49684 0.21427 0.51810 0.24875 0.50903 0.20735 0.50696 0.21414 0.50660 0.21303 -9.2741 2.4626 -1.4197 9.7000 -116.7141 -88.8202 -95.9328 -0.0720 -1.6743 -2.4777 -16.2251 11.6689 4.5562 -0.0720 -1.6743 -2.4777 -239.9106 4.1561 1.8602 -1.7146 17.4833 -21.6736 14.8224 0.1947 -4.6096 7.2466 -7678.0469 -930.1780 -267.9630 21.3244 -306.2228 -3.3890 -3.4221 -209.6723 18.6100 -1295.5186 -1157.1625 -205.1658 27.5677 -81.1816 -7.9621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:9,10,7,8,12,13,15,16,6,11,14,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285175 0.000000 7.382214 7.017941 0.000000 6.385197 6.397916 1.390164 0.000000 1.297607 1.296839 6.505673 5.674386 0.000000 8.629298 8.337134 1.320530 2.334835 7.798431 0.000000 9.742098 9.158987 2.410737 3.705497 8.793440 1.516437 0.000000 9.203745 9.253615 2.527908 2.871809 8.543650 1.525038 2.615213 0.000000 10.568370 9.966081 3.437651 4.631796 9.623405 2.558528 1.552879 3.296506 0.000000 9.416067 9.598784 3.317215 3.419577 8.834965 2.556943 3.522445 1.556761 4.532450 0.000000 5.025021 5.025332 2.414945 1.395391 4.279325 3.610393 4.823699 4.266694 5.729196 4.699894 0.000000 4.174551 4.802495 3.709500 2.430594 3.767121 4.765183 6.104746 5.087723 6.965107 5.347043 1.427581 0.000000 4.809741 4.181909 2.838411 2.461082 3.774337 4.158799 5.029374 5.177915 5.922372 5.681059 1.426633 2.468602 0.000000 2.373398 2.373469 5.069290 4.208347 1.466076 6.349956 7.394675 7.078061 8.246358 7.399937 2.813249 2.429572 2.436861 0.000000 2.774414 3.652797 4.868199 3.714695 2.487295 6.028323 7.277482 6.465833 8.129170 6.700448 2.453874 1.400699 2.843521 1.416091 0.000000 3.656060 2.781379 4.238838 3.730522 2.491398 5.558955 6.400387 6.534718 7.254099 6.967693 2.446814 2.832037 1.400946 1.416867 2.467274 0.000000 9.420639 8.605915 2.466772 3.852850 8.379468 2.139633 1.103909 3.512509 2.185930 4.278610 4.724458 6.104209 4.619450 7.048649 7.137363 5.915941 0.000000 10.497154 9.958102 3.190873 4.383353 9.573306 2.152718 1.109387 2.798852 2.182955 3.301791 5.561544 6.786361 5.836527 8.168448 7.995541 7.205307 1.785693 0.000000 10.234469 10.233644 3.367035 3.893806 9.556290 2.152135 2.664942 1.104199 2.925113 2.181730 5.283109 6.127605 6.119302 8.091566 7.502848 7.494098 3.730237 2.676627 0.000000 8.745743 8.998120 2.796881 2.687738 8.190619 2.189009 3.460449 1.110605 3.902412 2.195980 4.001972 4.598948 5.091699 6.742736 5.987633 6.371327 4.291092 3.833323 1.764806 0.000000 10.040836 9.390201 3.365702 4.474588 9.084837 2.837750 2.198458 3.720646 1.103977 5.109225 5.409022 6.633169 5.502225 7.756042 7.709688 6.759504 2.528150 3.103622 3.521030 4.071934 0.000000 11.040028 10.634508 3.918624 4.920499 10.183105 2.838271 2.216886 3.032116 1.105730 4.313071 6.137369 7.244017 6.549209 8.772067 8.490357 7.904264 3.117800 2.564564 2.347346 3.549736 1.788520 0.000000 11.434043 10.675562 4.344851 5.619568 10.430337 3.507854 2.196419 4.268079 1.104656 5.358877 6.662478 7.951698 6.710294 9.088615 9.072801 8.005865 2.531020 2.505913 3.801571 4.959265 1.789136 1.784358 0.000000 10.015160 10.393291 4.300983 4.226574 9.543835 3.512378 4.448845 2.203360 5.261384 1.104473 5.476649 5.921868 6.582294 8.125991 7.283306 7.827620 5.295266 4.165564 2.523667 2.516527 5.854083 4.839137 6.082658 0.000000 10.086314 10.092529 3.695472 4.098187 9.425175 2.822696 3.344674 2.203462 4.473030 1.104159 5.343503 6.130904 6.135703 8.003715 7.436944 7.439004 4.040098 2.803601 2.530269 3.114435 5.224173 4.341108 5.116652 1.786578 0.000000 8.529054 8.788334 3.150816 2.939612 7.991017 2.835447 3.995820 2.219362 5.175442 1.104975 4.038738 4.566022 5.063993 6.591261 5.864792 6.257767 4.537534 3.909061 3.114339 2.592189 5.620942 5.116991 6.034734 1.789729 1.780063 0.000000 6.758299 7.072327 2.114386 1.027166 6.214487 2.577133 4.081955 2.514240 4.925390 2.942486 2.090191 2.597482 3.377184 4.770845 3.992882 4.535201 4.463450 4.630664 3.557869 2.064241 4.860609 4.989575 5.970295 3.545625 3.827289 2.476220 0.000000 4.832464 5.774072 4.049123 2.661849 4.650086 4.876869 6.330159 4.860192 7.151510 5.011617 2.191523 1.096842 3.462419 3.425738 2.165292 3.928866 6.509686 6.929121 5.880091 4.228210 6.897283 7.267834 8.191830 5.401337 5.912683 4.245542 2.382031 0.000000 5.788408 4.857919 2.487974 2.687940 4.667865 3.748235 4.329095 5.003304 5.216347 5.602125 2.173038 3.449182 1.091556 3.437739 3.934747 2.179602 3.756030 5.160094 5.843069 5.108042 4.812580 5.971575 5.895346 6.594510 5.900686 5.126948 3.707939 4.352830 0.000000 2.427679 3.974453 5.847027 4.609637 2.686012 6.944042 8.255401 7.226785 9.087733 7.377845 3.455588 2.182140 3.936058 2.170007 1.092954 3.447665 8.173308 8.944891 8.261120 6.657591 8.670904 9.378953 10.061349 7.844619 8.172313 6.511004 4.714121 2.517629 5.027445 0.000000 3.977683 2.434774 4.914524 4.634372 2.688915 6.221621 6.865320 7.337688 7.681294 7.803109 3.448448 3.924800 2.179292 2.168731 3.446351 1.093223 6.232936 7.679210 8.250238 7.258706 7.147800 8.435013 8.324230 8.719264 8.178451 7.126866 5.510690 5.021635 2.538767 4.331512 0.000000 1.3859185 0.1842444 0.1678286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 6894 LenP2D= 22545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.68D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.380080566183 -741.535288946452 -0.155208380269 -741.753538409758 -0.218249463306 -741.768583495687 -0.015045085928 -741.795440621299 -0.026857125613 -741.800368583936 -0.004927962636 -741.801870959149 -0.001502375213 -741.802248470456 -0.000377511307 -741.802260436702 -0.000011966245 -741.802263464116 -0.000003027415 -741.802320270925 -0.000056806809 -741.802320431488 -0.000000160563 -741.802320410783 0.000000020705 -741.802320468424 -0.000000057641 -741.802320476022 -0.000000007598 -741.802320477998 -0.000000001975 -741.802320478060 -0.000000000063 -741.802320478067 -0.000000000007 -741.802320478076 -0.000000000008 -741.802320478 19 7.391107640635e+02 -3.789860763344e+03 1.278810199209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64873021e+00 9.68859978e-01 -5.58549298e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.057537116 0.074792671 -0.024072465 0.027477786 -0.087555060 0.033779218 0.007933703 -0.006191483 0.005200184 0.005245395 -0.004677841 0.001056929 -0.067906168 0.010700515 -0.007945515 -0.010713769 -0.009144984 0.002289222 0.003699500 -0.001927116 0.012968354 -0.001354979 -0.002023808 -0.012870492 -0.004241868 -0.007188158 -0.005303907 -0.003672769 0.009172557 0.006161013 -0.009549653 0.011436107 -0.004887884 -0.004488439 -0.004510512 0.001431306 -0.016704998 -0.003041465 0.000097588 -0.012690373 -0.000755873 -0.000492355 0.015331486 0.007432390 -0.001777633 0.016370644 -0.006594786 0.003417784 0.000441720 0.005248361 -0.004468662 -0.001755356 0.000307206 -0.001901521 0.004034526 -0.000657225 0.002892568 0.001888760 0.002084481 -0.000120445 0.004100478 -0.000774232 -0.001409703 -0.004009062 0.004095235 -0.003787594 -0.003795557 -0.003879433 0.001478195 -0.002345130 0.004473594 -0.001980056 -0.002106855 -0.002304010 0.003023119 0.005789320 0.001412523 0.001987749 0.000580508 0.003110838 -0.001888198 -0.003289734 0.005133464 -0.002115497 -0.001185842 0.001854230 -0.000744773 -0.000476718 -0.002032789 0.000724433 -0.000143672 0.002004603 -0.000740965 0.087555060 0.016882465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.818876580233 -741.818921132206 -0.000044551973 -741.818920581885 0.000000550320 -741.818921205125 -0.000000623239 -741.818921181105 0.000000024020 -741.818921440969 -0.000000259864 -741.818921555731 -0.000000114763 -741.818921556248 -0.000000000517 -741.818921556266 -0.000000000018 -741.818921556294 -0.000000000028 -741.818921556 10 7.383019774778e+02 -3.767142296254e+03 1.268001489152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13275 0.85885 0.98877 0.92988 1.19178 1.03431 1.06264 0.36611 0.29325 0.37519 1.13275 0.85885 0.98907 0.92994 1.31758 0.94291 1.02793 0.43286 0.24271 0.35574 1.15990 0.83008 0.90190 0.76557 0.94321 1.01242 0.91519 0.00411 0.19242 0.27793 1.15912 0.83111 0.82321 0.75609 0.95495 0.97967 1.16526 0.14280 0.20668 0.42612 1.15966 0.83048 0.89299 0.64781 1.00295 0.94450 0.96276 0.17226 0.08823 0.28173 1.17444 0.81412 0.76744 0.35787 0.86464 0.89179 0.78059 -0.03354 0.01774 0.18399 1.17427 0.81422 0.72487 0.66640 0.90678 0.88226 0.88456 0.15578 0.13938 0.13467 1.17424 0.81425 0.72172 0.65641 0.92452 0.86720 0.88747 0.24011 0.09229 0.13612 1.17427 0.81438 0.72717 0.67942 0.91563 0.90536 0.87732 0.21692 0.20618 0.15705 1.17426 0.81439 0.72499 0.68731 0.92636 0.88649 0.88636 0.22090 0.18250 0.16043 1.17442 0.81408 0.77413 0.29536 0.83147 0.93200 0.80165 -0.07782 -0.16933 0.13065 1.17431 0.81416 0.74450 0.55021 0.91345 0.90056 0.82216 0.10243 0.13090 0.24920 1.17432 0.81413 0.74904 0.54853 0.93260 0.89937 0.80146 0.07129 0.13749 0.22151 1.17434 0.81407 0.76419 0.35373 0.77849 0.93493 0.87642 -0.07073 -0.17440 0.16606 1.17439 0.81407 0.75653 0.55183 0.93854 0.90805 0.76455 0.10518 0.13101 0.19881 1.17440 0.81403 0.75556 0.56408 0.92344 0.92072 0.76521 0.07595 0.13849 0.20892 0.51041 0.25050 0.51108 0.28420 0.51246 0.25041 0.51288 0.27993 0.51006 0.25539 0.51179 0.28077 0.51041 0.26066 0.50997 0.25926 0.50976 0.25891 0.51077 0.27005 0.49531 0.21477 0.51383 0.25911 0.50925 0.20607 0.50707 0.20949 0.50700 0.21010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.233538 -0.230348 -0.002736 -0.445016 0.016657 0.180919 -0.483184 -0.514332 -0.673700 -0.663963 0.493390 -0.401883 -0.349741 0.382909 -0.342948 -0.340794 0.239085 0.204722 0.237126 0.207187 0.234549 0.207432 0.228939 0.230765 0.231331 0.219182 0.289916 0.227062 0.284671 0.283438 0.282902 0.00000 -4.02246642e+00 9.26788609e-01 -6.09273300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2241 2.3557 -1.5486 10.6056 -119.4489 -89.1325 -96.2887 -0.1457 -2.0696 -2.6469 -17.8256 12.4909 5.3347 -0.1457 -2.0696 -2.6469 -277.3172 2.3324 0.3688 -3.8827 12.3440 -24.8487 12.0989 0.3063 -5.0953 6.8106 -7923.5017 -935.7037 -283.3190 -17.0596 -335.3660 -50.0888 -4.7082 -222.5310 18.4272 -1312.5849 -1190.9967 -207.2318 28.2316 -83.4764 -21.8698 0 -741.8189216 5.582E-9 4.834E-5 -13.2528761,9.2866525,3.9662236,-0.1083322,-1.5387174,-1.9679218 C01 [X(C11H15N3O2)] -4.0224664 0.9267886 -0.6092733 @ -0.000021124 0.000125157 -0.000055692 -0.000063409 -0.000117261 0.000033600 -0.000012949 -0.000050412 -0.000062149 0.000091303 0.000024226 0.000069928 0.000031062 -0.000002192 0.000019628 -0.000016742 -0.000110060 -0.000008826 -0.000064370 -0.000032745 -0.000002532 -0.000036471 0.000016171 0.000025272 0.000046780 0.000067701 0.000078472 0.000021033 -0.000030915 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AuxInfo=1/0/N:9,10,7,8,12,13,15,16,6,11,14,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000264651 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:9,10,7,8,12,13,15,16,6,11,14,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11759.inp" -scrdir="/scratch/" chk=000264651-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000064 0.039022 0.015529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.373345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.0199112972 190 444 190 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:9,10,7,8,12,13,15,16,6,11,14,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285175 0.000000 7.382214 7.017941 0.000000 6.385197 6.397916 1.390165 0.000000 1.297607 1.296839 6.505673 5.674385 0.000000 8.629298 8.337134 1.320530 2.334835 7.798431 0.000000 9.742099 9.158987 2.410737 3.705497 8.793440 1.516437 0.000000 9.203746 9.253615 2.527908 2.871810 8.543650 1.525038 2.615213 0.000000 10.568370 9.966081 3.437651 4.631796 9.623404 2.558528 1.552879 3.296505 0.000000 9.416067 9.598784 3.317215 3.419577 8.834964 2.556942 3.522445 1.556760 4.532449 0.000000 5.025022 5.025332 2.414945 1.395390 4.279324 3.610392 4.823699 4.266694 5.729195 4.699893 0.000000 4.174551 4.802495 3.709500 2.430594 3.767120 4.765183 6.104746 5.087723 6.965106 5.347043 1.427581 0.000000 4.809741 4.181910 2.838410 2.461081 3.774337 4.158799 5.029374 5.177915 5.922372 5.681058 1.426633 2.468602 0.000000 2.373399 2.373470 5.069290 4.208346 1.466076 6.349956 7.394674 7.078061 8.246357 7.399936 2.813248 2.429571 2.436860 0.000000 2.774414 3.652797 4.868199 3.714695 2.487294 6.028323 7.277482 6.465833 8.129170 6.700448 2.453874 1.400699 2.843520 1.416090 0.000000 3.656061 2.781380 4.238837 3.730521 2.491399 5.558955 6.400386 6.534718 7.254098 6.967693 2.446814 2.832037 1.400946 1.416867 2.467274 0.000000 9.420639 8.605915 2.466772 3.852850 8.379469 2.139633 1.103909 3.512509 2.185930 4.278610 4.724458 6.104209 4.619450 7.048648 7.137363 5.915941 0.000000 10.497154 9.958103 3.190873 4.383354 9.573307 2.152718 1.109388 2.798852 2.182956 3.301791 5.561544 6.786361 5.836527 8.168448 7.995541 7.205307 1.785693 0.000000 10.234470 10.233645 3.367036 3.893807 9.556290 2.152136 2.664943 1.104200 2.925113 2.181730 5.283110 6.127605 6.119302 8.091566 7.502849 7.494098 3.730237 2.676628 0.000000 8.745743 8.998120 2.796882 2.687738 8.190619 2.189009 3.460449 1.110605 3.902412 2.195979 4.001972 4.598948 5.091699 6.742736 5.987634 6.371327 4.291092 3.833323 1.764806 0.000000 10.040836 9.390201 3.365702 4.474588 9.084838 2.837750 2.198457 3.720646 1.103977 5.109224 5.409022 6.633169 5.502225 7.756042 7.709688 6.759503 2.528149 3.103622 3.521030 4.071934 0.000000 11.040029 10.634509 3.918624 4.920499 10.183105 2.838271 2.216887 3.032117 1.105730 4.313070 6.137369 7.244017 6.549209 8.772067 8.490357 7.904264 3.117800 2.564565 2.347345 3.549736 1.788520 0.000000 11.434043 10.675562 4.344851 5.619568 10.430337 3.507854 2.196419 4.268078 1.104656 5.358876 6.662478 7.951698 6.710294 9.088614 9.072801 8.005864 2.531019 2.505914 3.801571 4.959264 1.789136 1.784358 0.000000 10.015160 10.393291 4.300984 4.226574 9.543835 3.512378 4.448845 2.203359 5.261384 1.104473 5.476649 5.921868 6.582294 8.125991 7.283306 7.827620 5.295265 4.165564 2.523667 2.516526 5.854082 4.839137 6.082658 0.000000 10.086314 10.092530 3.695472 4.098187 9.425175 2.822696 3.344674 2.203462 4.473030 1.104159 5.343503 6.130904 6.135702 8.003714 7.436943 7.439004 4.040097 2.803601 2.530269 3.114435 5.224172 4.341108 5.116651 1.786578 0.000000 8.529054 8.788334 3.150817 2.939612 7.991017 2.835448 3.995820 2.219362 5.175442 1.104975 4.038738 4.566021 5.063993 6.591261 5.864791 6.257767 4.537534 3.909061 3.114340 2.592188 5.620942 5.116991 6.034734 1.789729 1.780064 0.000000 6.758300 7.072328 2.114387 1.027166 6.214488 2.577133 4.081955 2.514239 4.925389 2.942486 2.090191 2.597482 3.377183 4.770844 3.992882 4.535201 4.463450 4.630664 3.557869 2.064241 4.860608 4.989574 5.970294 3.545625 3.827289 2.476220 0.000000 4.832464 5.774072 4.049124 2.661849 4.650085 4.876869 6.330160 4.860192 7.151510 5.011617 2.191523 1.096843 3.462419 3.425737 2.165292 3.928867 6.509687 6.929122 5.880091 4.228211 6.897283 7.267835 8.191831 5.401337 5.912684 4.245542 2.382032 0.000000 5.788408 4.857919 2.487974 2.687939 4.667865 3.748235 4.329095 5.003304 5.216347 5.602124 2.173038 3.449182 1.091556 3.437738 3.934747 2.179601 3.756031 5.160095 5.843069 5.108043 4.812580 5.971575 5.895347 6.594510 5.900686 5.126949 3.707939 4.352830 0.000000 2.427678 3.974453 5.847027 4.609637 2.686011 6.944042 8.255401 7.226786 9.087732 7.377845 3.455589 2.182141 3.936058 2.170007 1.092955 3.447666 8.173308 8.944892 8.261120 6.657592 8.670904 9.378954 10.061348 7.844620 8.172313 6.511004 4.714122 2.517629 5.027445 0.000000 3.977684 2.434775 4.914523 4.634372 2.688916 6.221621 6.865320 7.337687 7.681294 7.803108 3.448448 3.924799 2.179292 2.168730 3.446351 1.093222 6.232936 7.679210 8.250238 7.258706 7.147800 8.435013 8.324230 8.719264 8.178451 7.126865 5.510690 5.021635 2.538766 4.331512 0.000000 C11H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:9,10,7,8,12,13,15,16,6,11,14,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:31O1O1N2NNC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3;s6;s6;s7;s8;s4;s11;s11;s5;s12s14;s13s14;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3859186 0.1842444 0.1678286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 6894 LenP2D= 22545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.68D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.391131170554 -741.543304028846 -0.152172858292 -741.748312164376 -0.205008135530 -741.333048691499 0.415263472877 -741.740360456867 -0.407311765368 -741.486047394826 0.254313062041 -741.796615088375 -0.310567693548 -741.812522092552 -0.015907004178 -741.818667013967 -0.006144921415 -741.818813576831 -0.000146562863 -741.818821686468 -0.000008109637 -741.818879692346 -0.000058005878 -741.818877341860 0.000002350486 -741.818879870842 -0.000002528981 -741.818879986724 -0.000000115883 -741.818880022324 -0.000000035600 -741.818880036507 -0.000000014182 -741.818880037763 -0.000000001256 -741.818880037846 -0.000000000083 -741.818880037822 0.000000000024 -741.818880038 20 7.383021465790e+02 -3.767142795403e+03 1.268001857489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122625. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 1.55D+03 3.56D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 5.57D+02 6.79D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 1.79D+00 1.54D-01. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 1.72D-03 7.05D-03. 59 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 3.63D-07 8.22D-05. 11 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 3.48D-11 7.78D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 6.54D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 444 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.335 -2.511 146.376 0.198 -14.541 85.317 695.393 -16.565 324.479 1.035 -61.358 141.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.200S 2018-02-26T16:13:34.000+01:00 -18.77683 -18.77665 -14.18882 -14.07639 -14.04919 -9.97725 -9.95935 -9.95725 -9.93318 -9.93097 -9.92925 -9.92820 -9.91958 -9.91651 -9.91614 -9.90221 -1.08421 -0.95353 -0.92831 -0.82670 -0.79176 -0.73564 -0.71276 -0.70135 -0.69844 -0.63176 -0.61225 -0.58832 -0.57845 -0.53911 -0.53621 -0.50582 -0.47140 -0.46468 -0.44678 -0.43769 -0.43071 -0.41542 -0.41313 -0.40341 -0.39917 -0.39609 -0.39246 -0.37300 -0.36719 -0.35572 -0.34864 -0.33710 -0.32886 -0.32426 -0.31866 -0.31361 -0.26524 -0.25154 -0.24483 -0.24288 -0.23628 -0.21668 -0.19601 -0.11706 -0.06129 -0.05289 -0.01637 0.02030 0.06981 0.07196 0.07955 0.08906 0.09354 0.10225 0.11273 0.11512 0.12050 0.12528 0.13460 0.14543 0.15018 0.15158 0.15741 0.16256 0.16625 0.16891 0.17080 0.18196 0.18526 0.19048 0.20025 0.20719 0.22256 0.22587 0.24330 0.25356 0.25867 0.26443 0.26720 0.27548 0.28583 0.29977 0.31669 0.31910 0.32332 0.32565 0.33318 0.33745 0.34602 0.35140 0.35721 0.37398 0.38351 0.38456 0.39315 0.40299 0.40471 0.41411 0.41783 0.43441 0.44116 0.45431 0.45926 0.47104 0.47529 0.50601 0.50939 0.52662 0.53866 0.55157 0.57082 0.60063 0.60595 0.61771 0.62282 0.63731 0.64345 0.66207 0.68163 0.69546 0.69774 0.73582 0.75146 0.80925 0.82651 0.83791 0.86434 0.88980 0.90416 0.91291 0.92738 0.93932 0.94507 0.95304 0.96286 1.00978 1.02671 1.03676 1.05860 1.07547 1.08381 1.08817 1.09183 1.10070 1.14674 1.16754 1.18964 1.20345 1.24370 1.28013 1.32903 1.37139 1.38469 1.44954 1.45900 1.50305 1.55810 1.76343 22.24829 22.41550 22.53024 22.55354 22.55698 22.59444 22.60593 22.62246 22.64483 22.69617 22.75187 31.36536 31.47958 31.51933 41.46976 41.57720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.233548 -0.230350 -0.002783 -0.445125 0.016615 0.181115 -0.483291 -0.514346 -0.673631 -0.664041 0.493578 -0.401890 -0.349801 0.382996 -0.342976 -0.340807 0.239094 0.204723 0.237108 0.207178 0.234534 0.207402 0.228928 0.230775 0.231346 0.219189 0.289905 0.227079 0.284684 0.283442 0.282896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C C C C C C -0.233548 -0.230350 -0.002783 -0.155220 0.016615 0.181115 -0.039474 -0.070059 -0.002767 0.017269 0.493578 -0.174811 -0.065117 0.382996 -0.059534 -0.057910 0.00000 -4.03589580e+00 1.02586193e+00 -2.62108227e-01 3.35334920e+02 -2.51050678e+00 1.46375922e+02 1.98319504e-01 -1.45405347e+01 8.53165980e+01 -7.8698 -5.1346 -0.0009 0.0002 0.0004 3.3235 31.5557 41.5583 58.6177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4246 41.5134 58.5874 68.8068 81.8465 90.3318 121.5191 168.4205 190.8892 198.5034 226.4701 228.1542 268.4891 294.3170 325.7589 372.8691 393.5514 420.8599 489.7863 492.3693 501.8630 532.9171 555.1713 626.8811 646.4322 658.3153 666.1064 732.3444 751.3819 773.3504 781.1601 810.5379 822.2645 860.3350 862.2619 941.0122 976.1595 987.8970 991.3550 999.9187 1029.0328 1039.1934 1043.2188 1072.9765 1096.6662 1111.7360 1129.1286 1169.4105 1221.6582 1228.2852 1251.6428 1262.3179 1282.3082 1301.8089 1308.9685 1326.1578 1347.0361 1386.8018 1392.9787 1398.5536 1444.5413 1456.5957 1471.4574 1474.5314 1475.9549 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